2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

C14H27N3O4 — CID 106238825

IUPAC2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NCCCCC(N)=O)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-14(2,3)8-10(12(19)20)9-17-13(21)16-7-5-4-6-11(15)18/h10H,4-9H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyBZOJQFZPXOIGIT-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.08
Rot. Bonds9

About 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 106238825) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID106238825
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NCCCCC(N)=O)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-14(2,3)8-10(12(19)20)9-17-13(21)16-7-5-4-6-11(15)18/h10H,4-9H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyBZOJQFZPXOIGIT-UHFFFAOYSA-N
XLogP1.08
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
2-[(2-methoxyethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473771
3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
CID 106239160
4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid
CID 107474064
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-methoxypropanoic acid
CID 106239007
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
2-[[2-[ethyl(methyl)amino]ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474332
4-[(2-hydroxy-4,4-dimethylpentyl)carbamoylamino]butanoic acid
CID 122023225
4,4-dimethyl-2-[[3-(propan-2-ylamino)propanoylamino]methyl]pentanoic acid
CID 107475566
2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474513
4,4-dimethyl-2-[(3-methylpentan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 106330622
4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
CID 107474192

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (CID 106238825) is 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)NCCCCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is BZOJQFZPXOIGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-14(2,3)8-10(12(19)20)9-17-13(21)16-7-5-4-6-11(15)18/h10H,4-9H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 106238825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).